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Molecule
4-Phenyl-3-Butyn-2-One
CAS: 1817-57-8 · C10H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1817-57-8
- Molecular Formula
- C10H8O
- Molecular Mass
- 144.17 g/mol
Identifiers
CAS Registry Number
1817-57-8
SMILES
CC(=O)C#Cc1ccccc1
InChI Key
UPEUQDJSUFHFQP-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3
Names and Synonyms
- 4-Phenyl-3-Butyn-2-One Synonym
- 3-Butyn-2-one, 4-phenyl- Synonym
- 4-Phenyl-3-butyn-2-one Synonym
- Acetylphenylacetylene Synonym
- Methyl phenylethynyl ketone Synonym
- Phenylethynyl methyl ketone Synonym
- 1-Phenyl-1-butyn-3-one Synonym
- 4-Phenyl-3-butyne-2-one Synonym
- (3-Oxo-1-butynyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| 144.17299999999997 g/mol | RDKit | |
| 144.173 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0257 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C#CC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UPEUQDJSUFHFQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 4.0-4.5 °C | CAS Common Chemistry |
| Name | 4-Phenyl-3-butyn-2-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.6271 | RDKit |
| 1.64 | chempirical lib | |
| Molar Refractivity | 44.00100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 144.057514876 g/mol | RDKit |
| Boiling Point | 110-111 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 144.17 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O.
